1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride

C17H21ClF6N2O — CID 171172732

IUPAC1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@H](c1c(OC)cc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C17H20F6N2O.ClH/c1-3-4-13(25-7-5-24-6-8-25)15-12(17(21,22)23)9-11(16(18,19)20)10-14(15)26-2;/h3,9-10,13,24H,1,4-8H2,2H3;1H/t13-;/m1./s1
InChIKeyCKVHMKWPAYLXKN-BTQNPOSSSA-N
MW418.81 g/mol
LogP4.68
Rot. Bonds5

About 1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride

1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride (PubChem CID 171172732) has the molecular formula C17H21ClF6N2O and a molecular weight of 418.81 g/mol. Its IUPAC name is 1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
PubChem CID171172732
Molecular FormulaC17H21ClF6N2O
Molecular Weight418.81 g/mol
Exact Mass418.12
IUPAC Name1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@H](c1c(OC)cc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C17H20F6N2O.ClH/c1-3-4-13(25-7-5-24-6-8-25)15-12(17(21,22)23)9-11(16(18,19)20)10-14(15)26-2;/h3,9-10,13,24H,1,4-8H2,2H3;1H/t13-;/m1./s1
InChIKeyCKVHMKWPAYLXKN-BTQNPOSSSA-N
XLogP4.68
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.81
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171284372
(4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174782
1-[(1S)-2,2,2-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171177842
1-[(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine
CID 171167327
1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171285468
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171296681
1-[(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 171177852
2,6-dimethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171286402
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;hydrochloride
CID 171168827
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171275015
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171287643
1-[(1S)-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine
CID 171273628

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride (CID 171172732) is 1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride is C=CC[C@H](c1c(OC)cc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride?
The InChIKey is CKVHMKWPAYLXKN-BTQNPOSSSA-N. The full InChI is InChI=1S/C17H20F6N2O.ClH/c1-3-4-13(25-7-5-24-6-8-25)15-12(17(21,22)23)9-11(16(18,19)20)10-14(15)26-2;/h3,9-10,13,24H,1,4-8H2,2H3;1H/t13-;/m1./s1.
What are the key properties of 1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride?
1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride has a molecular weight of 418.81 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171172732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).